CID 5748698

Dipentaerythritol laurate

Structural Information

Molecular Formula

C₂₁H₄₂O₇

SMILES

CCCCCCCCCCCC(=O)OC[C@H](CO)COCOCC(CO)CO

InChI

InChI=1S/C21H42O7/c1-2-3-4-5-6-7-8-9-10-11-21(25)28-17-20(14-24)16-27-18-26-15-19(12-22)13-23/h19-20,22-24H,2-18H2,1H3/t20-/m1/s1

InChIKey

IWESMQHBWXNAIU-HXUWFJFHSA-N

Compound name

[(2R)-3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methoxymethyl]propyl] dodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 406.29306 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.300336	205.9
[M+Na]+	429.282278	213.2
[M-H]-	405.285784	201.0
[M+NH4]+	424.326883	208.7
[M+K]+	445.256218	202.7
[M+H-H2O]+	389.290320	198.1
[M+HCOO]-	451.291261	213.3
[M+CH3COO]-	465.306911	219.0
[M+Na-2H]-	427.267726	200.3
[M]+	406.29251142	207.9
[M]-	406.29360858	207.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe